{"id":"https://openalex.org/W2119889828","doi":"https://doi.org/10.1002/jcc.540140305","title":"Is tetrahedral H<sub>4</sub><sup>2+</sup> a minimum? Anomalous behavior of popular basis sets with the standard <i>p</i> exponents on hydrogen","display_name":"Is tetrahedral H<sub>4</sub><sup>2+</sup> a minimum? Anomalous behavior of popular basis sets with the standard <i>p</i> exponents on hydrogen","publication_year":1993,"publication_date":"1993-03-01","ids":{"openalex":"https://openalex.org/W2119889828","doi":"https://doi.org/10.1002/jcc.540140305","mag":"2119889828"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540140305","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140305","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5110054758","display_name":"Mikhail N. Glukhovtsev","orcid":null},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Mikhail N. Glukhovtsev","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestr. 42, D-8520 Erlangen, Germany","Institut f\u00fcr Organische Chemie der Friedrich\u2010Alexander\u2010Universit\u00e4t, Erlangen\u2010N\u00fcrnberg, Henkestr. 42, D\u20108520 Erlangen, Germany"],"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestr. 42, D-8520 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie der Friedrich\u2010Alexander\u2010Universit\u00e4t, Erlangen\u2010N\u00fcrnberg, Henkestr. 42, D\u20108520 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109987002","display_name":"Paul von Ragu\u00e9 Schleyer","orcid":null},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Paul Von Ragu\u00e9 Schleyer","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestr. 42, D-8520 Erlangen, Germany","Institut f\u00fcr Organische Chemie der Friedrich\u2010Alexander\u2010Universit\u00e4t, Erlangen\u2010N\u00fcrnberg, Henkestr. 42, D\u20108520 Erlangen, Germany"],"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestr. 42, D-8520 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie der Friedrich\u2010Alexander\u2010Universit\u00e4t, Erlangen\u2010N\u00fcrnberg, Henkestr. 42, D\u20108520 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080882345","display_name":"Nicolaas J. R. van Eikema Hommes","orcid":"https://orcid.org/0000-0003-1604-5169"},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Nicolaas J.R. van Eikema Hommes","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestr. 42, D-8520 Erlangen, Germany","Institut f\u00fcr Organische Chemie der Friedrich\u2010Alexander\u2010Universit\u00e4t, Erlangen\u2010N\u00fcrnberg, Henkestr. 42, D\u20108520 Erlangen, Germany"],"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestr. 42, D-8520 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie der Friedrich\u2010Alexander\u2010Universit\u00e4t, Erlangen\u2010N\u00fcrnberg, Henkestr. 42, D\u20108520 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031979218","display_name":"Jos\u00e9 Walkimar de M. Carneiro","orcid":"https://orcid.org/0000-0002-3491-1764"},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Jose Walkimar De M. Carneiro","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestr. 42, D-8520 Erlangen, Germany","Institut f\u00fcr Organische Chemie der Friedrich\u2010Alexander\u2010Universit\u00e4t, Erlangen\u2010N\u00fcrnberg, Henkestr. 42, D\u20108520 Erlangen, Germany"],"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie der Friedrich-Alexander-Universita\u0308t, Erlangen-Nu\u0308rnberg, Henkestr. 42, D-8520 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie der Friedrich\u2010Alexander\u2010Universit\u00e4t, Erlangen\u2010N\u00fcrnberg, Henkestr. 42, D\u20108520 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5050918727","display_name":"Wolfram Koch","orcid":"https://orcid.org/0000-0002-2399-8358"},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Wolfram Koch","raw_affiliation_strings":["Institut fu\u0308r Organische Chemie, Technische Universita\u0308t Berlin, Strasse des 17 Juni 135, D-1000 Berlin, Germany","Institut f\u00fcr Organische Chemie, Technische Universit\u00e4t Berlin, Strasse des 17 Juni 135, D\u20101000 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Institut fu\u0308r Organische Chemie, Technische Universita\u0308t Berlin, Strasse des 17 Juni 135, D-1000 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]},{"raw_affiliation_string":"Institut f\u00fcr Organische Chemie, Technische Universit\u00e4t Berlin, Strasse des 17 Juni 135, D\u20101000 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5109987002"],"corresponding_institution_ids":["https://openalex.org/I181369854"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":2.378,"has_fulltext":false,"cited_by_count":20,"citation_normalized_percentile":{"value":0.8802589,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"14","issue":"3","first_page":"285","last_page":"294"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/basis-set","display_name":"Basis set","score":0.6708571910858154},{"id":"https://openalex.org/keywords/exponent","display_name":"Exponent","score":0.5625766515731812},{"id":"https://openalex.org/keywords/saddle-point","display_name":"Saddle point","score":0.5371203422546387},{"id":"https://openalex.org/keywords/degenerate-energy-levels","display_name":"Degenerate energy levels","score":0.5234056115150452},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.44230031967163086},{"id":"https://openalex.org/keywords/hydrogen-atom","display_name":"Hydrogen atom","score":0.43877580761909485},{"id":"https://openalex.org/keywords/tetrahedron","display_name":"Tetrahedron","score":0.42618703842163086},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3854803740978241},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.3773092031478882},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.32705220580101013},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.32656538486480713},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.2926351726055145},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.24674353003501892},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2051595151424408},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.16534918546676636},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.11399039626121521}],"concepts":[{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.6708571910858154},{"id":"https://openalex.org/C2780388253","wikidata":"https://www.wikidata.org/wiki/Q5421508","display_name":"Exponent","level":2,"score":0.5625766515731812},{"id":"https://openalex.org/C2681867","wikidata":"https://www.wikidata.org/wiki/Q690935","display_name":"Saddle point","level":2,"score":0.5371203422546387},{"id":"https://openalex.org/C72319582","wikidata":"https://www.wikidata.org/wiki/Q584304","display_name":"Degenerate energy levels","level":2,"score":0.5234056115150452},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.44230031967163086},{"id":"https://openalex.org/C2776640939","wikidata":"https://www.wikidata.org/wiki/Q6643508","display_name":"Hydrogen atom","level":3,"score":0.43877580761909485},{"id":"https://openalex.org/C105239961","wikidata":"https://www.wikidata.org/wiki/Q160003","display_name":"Tetrahedron","level":2,"score":0.42618703842163086},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3854803740978241},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3773092031478882},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.32705220580101013},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.32656538486480713},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2926351726055145},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.24674353003501892},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2051595151424408},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.16534918546676636},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.11399039626121521},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.0},{"id":"https://openalex.org/C2781311116","wikidata":"https://www.wikidata.org/wiki/Q83306","display_name":"Group (periodic table)","level":2,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540140305","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540140305","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W200615860","https://openalex.org/W226025692","https://openalex.org/W426555520","https://openalex.org/W620415795","https://openalex.org/W1494711195","https://openalex.org/W1969769820","https://openalex.org/W1971275758","https://openalex.org/W1987882204","https://openalex.org/W2000240980","https://openalex.org/W2007254623","https://openalex.org/W2008190745","https://openalex.org/W2011984173","https://openalex.org/W2016485433","https://openalex.org/W2018978417","https://openalex.org/W2021611275","https://openalex.org/W2023929508","https://openalex.org/W2024596374","https://openalex.org/W2024626158","https://openalex.org/W2034355176","https://openalex.org/W2040273585","https://openalex.org/W2049996223","https://openalex.org/W2053251661","https://openalex.org/W2064262385","https://openalex.org/W2064871479","https://openalex.org/W2069006374","https://openalex.org/W2086826765","https://openalex.org/W2089289440","https://openalex.org/W2094642658","https://openalex.org/W2149991317","https://openalex.org/W2152822199","https://openalex.org/W2318593735","https://openalex.org/W2623131066","https://openalex.org/W2941467718","https://openalex.org/W2949173658","https://openalex.org/W2950194240","https://openalex.org/W2951168977","https://openalex.org/W2951880075","https://openalex.org/W2952669680","https://openalex.org/W4236172691"],"related_works":["https://openalex.org/W3118783749","https://openalex.org/W2002583644","https://openalex.org/W3119989344","https://openalex.org/W2025402442","https://openalex.org/W2098990162","https://openalex.org/W1987870972","https://openalex.org/W2993813190","https://openalex.org/W2567351266","https://openalex.org/W2981680163","https://openalex.org/W1998766989"],"abstract_inverted_index":{"Abstract":[0],"The":[1,85,156],"nature":[2],"of":[3,99,102,135,167,171,197,225,246],"the":[4,19,28,55,62,71,79,100,103,106,126,136,149,153,168,172,185,198,231],"tetrahedral":[5],"H":[6,88,95],"4":[7,89,158],"2+":[8,90],"stationary":[9],"point":[10,145],"(minimum":[11],"or":[12],"triply":[13],"degenerate":[14],"saddle)":[15],"depends":[16],"remarkably":[17],"upon":[18],"theoretical":[20],"level":[21],"employed.":[22],"Harmonic":[23],"vibrational":[24],"analyses":[25],"with,":[26],"e.g.,":[27],"6\u201031G**":[29,173,207],"(and":[30],"6\u201031":[31],"+":[32],"+G**)":[33],"and":[34,73,109,120],"Dunning's":[35],"[4":[36],"s":[37,43],"2":[38],"p":[39,45,50,57,113,123,182,226,235],"1":[40,44],"d":[41,48,64,111,233],";2":[42],"]":[46],"[D95(":[47],",":[49,112],")]":[51],"basis":[52,115,174,237],"sets":[53],"using":[54,220],"standard":[56],"exponent":[58],"suggest":[59],"(erroneously)":[60],"that":[61],"T":[63],"geometry":[65],"is":[66,77,96,141,163],"a":[67,142],"minimum":[68],"at":[69,81,118],"both":[70],"HF":[72],"MP2":[74],"levels.":[75,84],"This":[76],"not":[78],"case":[80],"definitive":[82],"higher":[83,211],"C":[86,127],"3":[87,128],"structure":[91,130,162],"with":[92,105,152,191,210],"an":[93,165],"apical":[94],"another":[97],"example":[98,166],"failure":[101],"calculations":[104],"6\u201031G**,":[107],"6\u2010311G**,":[108],"D95(":[110],")":[114,236],"sets.":[116],"Even":[117],"MP2/6\u201031G**":[119,150],"MP2/":[121],"cc\u2010":[122],"VDZ":[124],"levels,":[125],"v":[129],"has":[131],"no":[132],"negative":[133],"eigenvalues":[134],"Hessian.":[137],"Actually,":[138],"this":[139],"form":[140],"second\u2010order":[143],"saddle":[144],"as":[146],"shown":[147],"by":[148,219],"calculation":[151],"optimized":[154],"exponent.":[155],"D":[157],"h":[159],"methane":[160],"dication":[161],"also":[164,215,248],"misleading":[169],"performance":[170],"set.":[175],"In":[176],"all":[177,240],"these":[178,204],"cases,":[179],"energy\u2010optimized":[180],"hydrogen":[181,199,229],"exponents":[183,202],"give":[184],"correct":[186],"results,":[187],"i.e.,":[188],"those":[189],"found":[190],"more":[192,221],"extended":[193],"treatments.":[194],"Optimized":[195],"values":[196],"polarization":[200],"function":[201],"eliminate":[203],"defects":[205],"in":[206],"calculations.":[208],"Species":[209],"coordinate":[212],"hydrogens":[213],"may":[214],"be":[216],"calculated":[217],"reliably":[218],"than":[222],"one":[223],"set":[224],"functions":[227],"on":[228],"[e.g.,":[230],"6\u201031G(":[232],",2":[234],"set].":[238],"Not":[239],"cases":[241],"are":[242],"critical.":[243],"A":[244],"survey":[245],"examples,":[247],"including":[249],"some":[250],"boron":[251],"compounds,":[252],"provides":[253],"calibration.":[254],"\u00a9":[255],"1993":[256],"John":[257],"Wiley":[258],"&amp;":[259],"Sons,":[260],"Inc.":[261]},"counts_by_year":[{"year":2019,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
